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NCID-ZINC01764756

 MMsINC code: MMs02369158
Type: Neutral
Formula: C22H22O5
SMILES:   O(CC)C(=O)/C(/O\C(=C/c1ccccc1)\C(OCC)=O)=C\c1ccccc1
InChI:   InChI=1/C22H22O5/c1-3-25-21(23)19(15-17-11-7-5-8-12-17)27-20(22(24)26-4-2)16-18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3/b19-15-,20-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.413 g/mol  logS: -5.66917  SlogP: 4.2114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.440976  Sterimol/B1: 2.33537  Sterimol/B2: 3.38938  Sterimol/B3: 8.83378
  Sterimol/B4: 9.13163  Sterimol/L: 13.7558 
 
 Surface and Volume Properties
  Accessible surface: 645.28  Positive charged surface: 405.46  Negative charged surface: 239.82  Volume: 363
  Hydrophobic surface: 551.176  Hydrophilic surface: 94.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.